[gpaw-users] Dipole Correction in GPAW

[Troels Kofoed Jacobsen]

It should work with numpy 1.3 just fine. However, you might need a
newer ASE. Can you please post the error message?

/Troels

On Fri, Apr 16, 2010 at 6:49 PM, Hongliang Xin <hxin at umich.edu> wrote:
> Hi,
>
> I have a hard time to compile the development version of gpaw obtained from
> svn. I used the same method as I compiled the 0.6 release. But it seems it
> gives the error related to numpy. I am just wondering if it requires
> different version of numpy. Currently I use 1.3.0 version of numpy.
>
>
>
> Thanks,
>
> Hongliang
>
> On Fri, Apr 16, 2010 at 5:54 AM, Ask Hjorth Larsen <askhl at fysik.dtu.dk>
> wrote:
>>
>> Dear Hongliang
>>
>> On Wed, 14 Apr 2010, Hongliang Xin wrote:
>>
>>> Dear All,
>>>
>>> I got a simple question about GPAW. I do not know how GPAW makes dipole
>>> correction in z-direction.
>>> I found that even for a simple system like atomic oxygen adsorption on
>>> silver surface, very large vacuum space (25A) is required to converge the
>>> total energy. For system with core-hole on oxygen, it may require even
>>> larger space.
>>>
>>> Thanks,
>>>
>>> Hongliang
>>
>> You can use dipole correction like this:
>>
>> -------------------------
>> from ase.data.molecules import molecule
>> from gpaw import GPAW
>> from gpaw.poisson import PoissonSolver
>> from gpaw.dipole_correction import DipoleCorrectionPoissonSolver
>>
>> system = molecule('H2O')
>> a = 8.0
>> system.set_pbc([1, 1, 0])
>> system.set_cell([a/2, a/2, a])
>> system.center()
>>
>>
>> p = PoissonSolver()
>> calc = GPAW(poissonsolver=DipoleCorrectionPoissonSolver(p, 2), # 2 means
>> z-axis
>>            h=0.25,
>>            mode='lcao')
>>
>> system.set_calculator(calc)
>> system.get_potential_energy()
>> -----------------------
>>
>> I have attached a larger script which also plots some potentials and
>> compares to the uncorrected function.
>>
>> This requires the development version of GPAW and should be considered
>> experimental.
>>
>> Please let us know how the correction works, if anything behaves strangely
>> and so on.  Atomic forces may be a bit off for dipole-corrected
>> calculations.
>>
>> Best regards
>> Ask
>
>
> --
> Hongliang Xin
> Ph.D. Candidate
> Dept. of Chemical Engineering
> University of Michigan
> 3166 HH Dow
> 2300 Hayward
> Ann Arbor, MI 48109
> Phone: (734) 647-8051
> E-mail: hxin at umich.edu
>
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-- 
Med Venlig Hilsen

Troels Kofoed Jacobsen